Spectral, NBO, NLO, NCI, aromaticity and charge transfer analyses of anthracene-9,10-dicarboxaldehyde by DFT

J Jebasingh Kores; I Antony Danish; T Sasitha; J Gershom Stuart; E Jimla Pushpam; J Winfred Jebaraj

doi:10.1016/j.heliyon.2021.e08377

Spectral, NBO, NLO, NCI, aromaticity and charge transfer analyses of anthracene-9,10-dicarboxaldehyde by DFT

Heliyon. 2021 Nov 14;7(11):e08377. doi: 10.1016/j.heliyon.2021.e08377. eCollection 2021 Nov.

Authors

J Jebasingh Kores¹, I Antony Danish², T Sasitha³, J Gershom Stuart³, E Jimla Pushpam³, J Winfred Jebaraj³

Affiliations

¹ Department of Physics, Pope's College (Autonomous), Sawyerpuram, 628251, Tamilnadu, India.
² Department of Chemistry, Sadakathullah Appa College (Autonomous), Tirunelveli, 627011, Tamilnadu, India.
³ Department of Chemistry, St. John's College, Tirunelveli, 627002, Tamilnadu, India.

Abstract

Anthracene-9,10-dicarboxaldehyde (ADCA) is a polynuclear aromatic compound that has a planar structure with double bonds which are in conjugation. The molecule is subjected to theoretical investigation with DFT/B3LYP/6-311++G(d,p) basis set to find out the electronic structural properties and stability. Theoretical and experimental vibrational analyses are carried out. NBO studies predict that the molecule has high stability. NCI interaction studies reveal that Van der Waals force and steric effect are seen in the molecule. A shaded surface map with a projection of LOL analysis pointed out that electron depletion area is seen in this molecule. The tunnelling current is more in the boundary rings than the central ring. It is docked with the protein 4COF and the binding energy is found to be -6.6 kcal/mol. Electrons excitation analysis is performed and found that local excitation takes place for the lowest five excitations. The aromaticity of the molecule is also thoroughly investigated.

Keywords: Anthracene-9,10-dicarboxaldehyde; DFT; Docking; HOMA; NBO; Non-covalent interaction.